2,5,6-trimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 698127
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(nc(c1C)C)C)NCc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)C(=O)N2CCCCC2)c(c(n1)C)C
• InChI: InChI=1S/C20H26N4O/c1-14-15(2)22-16(3)23-19(14)21-13-17-7-9-18(10-8-17)20(25)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3,(H,21,22,23)
• InChIKey: FMWFQSRCSJEPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-[4-(piperidin-1-ylcarbonyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.531744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8686221
• LogD (pH = 7.4): 3.0988424
• Log P: 3.2082453
• 摩尔折射率: 103.1131 cm^3
• 极化性: 37.708332 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4